5283209
  -OEChem-05181313282D

 56 56  0     1  0  0  0  0  0999 V2000
    6.5010    3.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0010    3.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    2.6270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8671    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626    3.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394    3.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    2.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656    2.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    3.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360    2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9885    1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3871    1.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0757    1.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6772    1.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8546    0.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2531   -0.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9417   -0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5432    0.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7112   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9512   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 32  1  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  5 25  1  0  0  0  0
  6  8  1  1  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283209

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQACUAAFwAALEAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z)-10-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z)-10-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]-2-oxiranyl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z)-10-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z)-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]-10-oxidanyl-deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z)-10-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17?,18-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DWNBPRRXEVJMPO-YZTVQBIISA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
336.23006

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
336.46568

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C[C@H]1[C@H](O1)C(/C=C\C/C=C\CCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.23006

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  7  5
6  8  5
7  27  3

$$$$